======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 14 *** Generate a supercell from the current unitcell *** The supercell is: -9.1020730738999998 -11.377591342500001 2.2755182684999999 0.0000000000000000 4.5510365369999999 13.653109611000000 -9.1020730738999998 11.377591342500001 -2.2755182684999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.747 14.392 14.747 84.400 103.774 95.600 In UNIT-cell, number of atoms: 8 8 8 total: 24 Inverse Matrix is: -5.4932540745441759E-002 0.0000000000000000 -5.4932540745441759E-002 -4.1199405558628673E-002 1.3733135186209559E-002 4.1199405558628673E-002 1.3733135186209559E-002 6.8665675931047790E-002 -1.3733135186209559E-002 In SUPER-cell, number of atoms: 64 64 64 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps ['Hf', 'Ta', 'C'] elements: ['Hf', 'Ta', 'C'] counts: [64, 64, 64] solid atom IDs: 1:192 liquid atom IDs: 193:384 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -4792.045799 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 9638.574630 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -34507.624300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13623.001100 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 9731.532600 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -2207.437010 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 23028.808180 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -22337.765220 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -612.603519 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 34365.060100 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -2543.616281 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6628.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6641.8302714883494 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 36989.486370 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -3921.412034 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9695.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9745.8625763821674 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 23131.844900 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -6499.228730 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 8999.003660 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -6697.318313 Step reduced to 0.00125 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = 1119.155970 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14310.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14288.591641507244 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 19291.932870 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -17893.090980 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -2765.037290 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13772.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13784.644208878901 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -2434.338814 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 3299.628754370477 STD_LMP = 89.52868424038938 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 3299.628754370477 STD_LMP = 89.52868424038938 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -3846.126319 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -456.144992 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 2143.814625 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 9630.368620 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -13922.741430 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = -7636.180240 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = 8802.227120 Step reduced to 0.0025 New scale = 1.0362500000000006 ============================== Iteration 5 Current scale = 1.0362500000000006 Pressure = -1776.003703 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = 1990.337742 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================== Tm = 3218.64 K Uncertainty = 2988.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3218.6442367499994 2992.5797544904181 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 1776.964600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -1252.389810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -916.744130 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3298.72 K Uncertainty = 165.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3298.5355401231791 167.06701353801003 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 0 4 4 current fit 1 3298.5355401231791 167.06701353801003 possibilities: current fit 0 3298.5355401231791 167.06701353801003 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 2181.053180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 2946.172111 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -139.918120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 10348.567345 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -22826.201710 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -5297.836740 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 6197.480130 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = 2760.907300 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 6080.238210 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -30076.471630 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -16035.529800 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = -6661.988350 New scale = 1.0275000000000007 ============================== Iteration 5 Current scale = 1.0275000000000007 Pressure = 11462.802660 Step reduced to 0.0025 New scale = 1.0300000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 5637.378374 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -27685.674350 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = -5985.105340 New scale = 1.030000000000001 ============================== Iteration 4 Current scale = 1.030000000000001 Pressure = 5887.240950 Step reduced to 0.0025 New scale = 1.0325000000000009 ============================== Iteration 5 Current scale = 1.0325000000000009 Pressure = -54.648087 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 59.823490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = -7605.747394 Step reduced to 0.005 New scale = 1.027500000000001 ============================== Iteration 2 Current scale = 1.027500000000001 Pressure = 14401.989620 Step reduced to 0.0025 New scale = 1.030000000000001 ============================== Iteration 3 Current scale = 1.030000000000001 Pressure = 10046.171341 New scale = 1.0325000000000009 ============================== Iteration 4 Current scale = 1.0325000000000009 Pressure = -3218.157690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 6 | 2 | 8 3400 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3298.93 K Uncertainty = 89.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3299.3526537350785 89.421643858137955 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 6 2 8 3400 1 3 4 3600 0 4 4 current fit 1 3299.3526537350785 89.421643858137955 possibilities: current fit 1 3298.7870137932209 89.143790355153257 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------ 1000/1 -10.749766 0.128633 997.748416 15.479807 -1068.467777 0.00000023 up 2.400e-09 P1 (1) 1500/1 -10.685120 0.192511 1493.217130 15.649889 -2222.686727 0.00000028 up 2.750e-07 P1 (1) 2000/1 -10.600232 0.258810 2007.470570 15.712326 13806.580370 -0.00001082 down 2.200e-07 P1 (1) 2800/1 -10.437025 0.367615 2851.420445 16.273267 -5991.832345 -0.00003290 down 5.430e-07 P1 (1) 2800/2 -10.460453 0.365653 2836.203485 16.086168 10711.012640 -0.00002601 down 1.310e-07 P1 (1) 2800/3 -10.432297 0.368983 2862.029870 16.150522 7465.358240 -0.00001932 down 1.770e-06 P1 (1) 2800/4 -10.453656 0.365179 2832.522465 16.237350 -2559.831870 -0.00003278 down 1.360e-06 P1 (1) 3200/1 -10.340632 0.416076 3227.310280 16.388964 4972.550765 -0.00002405 down 2.010e-06 P1 (1) 3200/2 -10.295446 0.417025 3234.671875 16.551099 -1537.097207 -0.00002467 down 4.510e-06 P1 (1) 3200/3 -10.357888 0.417547 3238.719945 16.385046 1144.510612 -0.00002466 down 6.990e-07 P1 (1) 3200/4 -10.337014 0.422458 3276.806855 16.490332 -4089.388756 -0.00003069 down 1.180e-06 P1 (1) 3200/5 -10.371625 0.421283 3267.698460 16.525813 -12507.854638 -0.00003705 down 1.950e-06 P1 (1) 3200/6 -10.235765 0.416837 3233.213790 16.633041 -1610.841699 -0.00001472 down 6.970e-06 P1 (1) 3200/7 -10.315505 0.417074 3235.046390 16.429968 5874.690395 -0.00001702 down 9.730e-07 P1 (1) 3200/8 -10.259124 0.416870 3233.469430 16.470008 10795.269060 -0.00001047 down 2.680e-06 P1 (1) 3400/1 -10.263180 0.440814 3419.190510 16.668411 -6363.848368 -0.00001879 down 3.150e-06 P1 (1) 3400/2 -10.258442 0.444850 3450.494055 16.685911 -5369.376848 -0.00002267 down 1.920e-06 P1 (1) 3400/3 -10.097158 0.435790 3380.223885 16.931846 -1000.875281 -0.00000183 down 4.700e-06 P1 (1) 3400/4 -10.091524 0.439269 3407.207025 16.997668 -4250.667461 -0.00000949 down 1.630e-05 P1 (1) 3600/1 -10.059841 0.461772 3581.754335 17.046335 -3255.150378 0.00000156 up 1.690e-05 P1 (1) 3600/2 -10.107884 0.466829 3620.972990 16.986302 -1595.677507 -0.00000761 down 1.990e-05 P1 (1) 3600/3 -10.092400 0.468553 3634.349310 17.021024 -3409.342554 -0.00001140 down 1.470e-05 P1 (1) 3600/4 -10.134916 0.466412 3617.744800 16.905003 -3180.079806 -0.00001464 down 1.170e-05 P1 (1) 500/1 -10.812406 0.063966 496.151591 15.298429 2765.388100 0.00000002 up 4.040e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 6 | 2 | 8 3400 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3299.63 K Uncertainty = 89.53 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/cost_table.out Collected 81 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 81 Total wall time = 3:15:56 Total seconds = 11756 Total GPU hours = 3.27 ====================================